# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_tb20160923_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1507660'
_audit_update_record             
;
2016-09-30 deposited with the CCDC.
2017-03-20 downloaded from the CCDC.
;
_audit_creation_date             2016-09-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H50.99 O3 P'
_chemical_formula_sum            'C39 H51 O3 P'
_chemical_formula_weight         598.76
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8957(14)
_cell_length_b                   13.0496(16)
_cell_length_c                   13.9607(17)
_cell_angle_alpha                101.403(2)
_cell_angle_beta                 109.481(2)
_cell_angle_gamma                104.921(2)
_cell_volume                     1718.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5652
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.8688
_cell_measurement_theta_min      2.2024
_shelx_estimated_absorpt_T_max   0.7459
_shelx_estimated_absorpt_T_min   0.6757
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0486 before and 0.0398 after correction.
The Ratio of minimum to maximum transmission is 0.9059.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21019
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.664
_diffrn_reflns_theta_min         1.628
_diffrn_ambient_temperature      149.75
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'bruker SMART CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7182
_reflns_number_total             9684
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         9684
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0542
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0648P)²+0.5264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1506
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C10B \\sim C10A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C13A \\sim C13B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C38B \\sim C38A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C8B \\sim C8A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
3. Others
 Sof(H9BC)=Sof(H9BD)=Sof(C10B)=Sof(H10A)=Sof(H10B)=Sof(H11C)=Sof(H11D)=
 Sof(H12C)=Sof(H12D)=Sof(C13B)=Sof(H13C)=Sof(H13D)=1-FVAR(1)
 Sof(H8A)=Sof(H9AA)=Sof(H9AB)=Sof(C10A)=Sof(H10C)=Sof(H10D)=Sof(H11A)=
 Sof(H11B)=Sof(H12A)=Sof(H12B)=Sof(C13A)=Sof(H13A)=Sof(H13B)=FVAR(1)
 Sof(H37C)=Sof(H37D)=Sof(C38B)=Sof(H38A)=Sof(H38B)=Sof(H39C)=Sof(H39D)=1-FVAR(2)
 Sof(H37A)=Sof(H37B)=Sof(C38A)=Sof(H38C)=Sof(H38D)=Sof(H39A)=Sof(H39B)=FVAR(2)
 Sof(H7BC)=Sof(H7BD)=Sof(C8B)=Sof(H8B)=1-FVAR(3)
 Sof(H7AA)=Sof(H7AB)=Sof(C8A)=FVAR(3)
4.a Ternary CH refined with riding coordinates:
 C8B(H8B), C8A(H8A), C21(H21), C34(H34)
4.b Secondary CH2 refined with riding coordinates:
 C7(H7BC,H7BD), C7(H7AA,H7AB), C9(H9AA,H9AB), C9(H9BC,H9BD), C10B(H10A,H10B),
 C10A(H10C,H10D), C11(H11A,H11B), C11(H11C,H11D), C12(H12A,H12B), C12(H12C,
 H12D), C13A(H13A,H13B), C13B(H13C,H13D), C20(H20A,H20B), C22(H22A,H22B),
 C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C33(H33A,H33B),
  C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C37(H37C,H37D), C38B(H38A,
 H38B), C38A(H38C,H38D), C39(H39A,H39B), C39(H39C,H39D)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C15(H15), C16(H16), C17(H17), C18(H18),
 C28(H28), C29(H29), C30(H30), C31(H31)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.73464(4) 0.21865(3) 0.73854(3) 0.02679(10) Uani 1 1 d . . . . .
O1 O 0.59559(12) 0.14330(10) 0.51202(8) 0.0363(3) Uani 1 1 d . . . . .
O2 O 0.57789(13) 0.32271(11) 0.82559(10) 0.0406(3) Uani 1 1 d . . . . .
O3 O 1.01709(11) 0.41993(9) 0.83907(8) 0.0307(2) Uani 1 1 d . . . . .
C1 C 0.81525(16) 0.18549(11) 0.64634(11) 0.0272(3) Uani 1 1 d . . . . .
C2 C 0.94969(17) 0.18438(13) 0.67688(13) 0.0338(3) Uani 1 1 d . . . . .
H2 H 1.0099 0.2111 0.7507 0.041 Uiso 1 1 calc R . . . .
C3 C 0.9984(2) 0.14493(15) 0.60189(15) 0.0424(4) Uani 1 1 d . . . . .
H3 H 1.0908 0.1448 0.6244 0.051 Uiso 1 1 calc R . . . .
C4 C 0.9112(2) 0.10605(15) 0.49454(15) 0.0443(4) Uani 1 1 d . . . . .
H4 H 0.9446 0.0800 0.4432 0.053 Uiso 1 1 calc R . . . .
C5 C 0.7759(2) 0.10456(13) 0.46086(13) 0.0377(4) Uani 1 1 d . . . . .
H5 H 0.7165 0.0773 0.3869 0.045 Uiso 1 1 calc R . . . .
C6 C 0.72784(17) 0.14329(12) 0.53616(11) 0.0292(3) Uani 1 1 d . . . . .
C7 C 0.50093(19) 0.10633(14) 0.40170(12) 0.0381(4) Uani 1 1 d . . . . .
H7BC H 0.5543 0.1210 0.3577 0.046 Uiso 0.152(10) 1 calc R . P A 2
H7BD H 0.4520 0.0247 0.3791 0.046 Uiso 0.152(10) 1 calc R . P A 2
H7AA H 0.4879 0.0279 0.3679 0.046 Uiso 0.848(10) 1 calc R . P A 1
H7AB H 0.5387 0.1529 0.3630 0.046 Uiso 0.848(10) 1 calc R . P A 1
C8B C 0.4038(13) 0.1586(13) 0.3829(8) 0.025(3) Uani 0.152(10) 1 d . U P A 2
H8B H 0.4462 0.2362 0.3826 0.030 Uiso 0.152(10) 1 calc R . P A 2
C8A C 0.3614(3) 0.1161(3) 0.39596(19) 0.0402(8) Uani 0.848(10) 1 d . U P A 1
H8A H 0.3166 0.0579 0.4229 0.048 Uiso 0.836(4) 1 calc R . P B 1
C9 C 0.2690(3) 0.09093(18) 0.27693(16) 0.0645(7) Uani 1 1 d . . . . .
H9AA H 0.2587 0.0161 0.2352 0.077 Uiso 0.836(4) 1 calc R . P A 1
H9AB H 0.3121 0.1469 0.2482 0.077 Uiso 0.836(4) 1 calc R . P B 1
H9BC H 0.2969 0.0672 0.2179 0.077 Uiso 0.164(4) 1 calc R . P A 2
H9BD H 0.2157 0.0229 0.2868 0.077 Uiso 0.164(4) 1 calc R . P B 2
C10B C 0.1795(11) 0.1561(11) 0.2471(9) 0.040(3) Uani 0.164(4) 1 d . U P A 2
H10A H 0.0962 0.1085 0.1815 0.049 Uiso 0.164(4) 1 calc R . P B 2
H10B H 0.2301 0.2195 0.2298 0.049 Uiso 0.164(4) 1 calc R . P B 2
C10A C 0.1218(3) 0.0953(2) 0.2676(3) 0.0819(13) Uani 0.836(4) 1 d . U P A 1
H10C H 0.0625 0.0820 0.1919 0.098 Uiso 0.836(4) 1 calc R . P B 1
H10D H 0.0766 0.0350 0.2911 0.098 Uiso 0.836(4) 1 calc R . P B 1
C11 C 0.1327(2) 0.2015(3) 0.3317(2) 0.0776(8) Uani 1 1 d . . . . .
H11A H 0.0396 0.1986 0.3281 0.093 Uiso 0.836(4) 1 calc R . P A 1
H11B H 0.1662 0.2605 0.3021 0.093 Uiso 0.836(4) 1 calc R . P B 1
H11C H 0.0438 0.1456 0.3199 0.093 Uiso 0.164(4) 1 calc R . P A 2
H11D H 0.1135 0.2693 0.3205 0.093 Uiso 0.164(4) 1 calc R . P B 2
C12 C 0.2315(2) 0.2310(2) 0.4479(2) 0.0658(6) Uani 1 1 d . . . . .
H12A H 0.2407 0.3064 0.4875 0.079 Uiso 0.836(4) 1 calc R . P B 1
H12B H 0.1915 0.1774 0.4801 0.079 Uiso 0.836(4) 1 calc R . P B 1
H12C H 0.1764 0.2170 0.4908 0.079 Uiso 0.164(4) 1 calc R . P B 2
H12D H 0.2873 0.3117 0.4748 0.079 Uiso 0.164(4) 1 calc R . P B 2
C13A C 0.3739(2) 0.2292(2) 0.46029(17) 0.0426(6) Uani 0.836(4) 1 d . U P A 1
H13A H 0.4325 0.2447 0.5367 0.051 Uiso 0.836(4) 1 calc R . P B 1
H13B H 0.4189 0.2880 0.4351 0.051 Uiso 0.836(4) 1 calc R . P B 1
C13B C 0.3379(11) 0.1596(9) 0.4655(8) 0.030(2) Uani 0.164(4) 1 d . U P A 2
H13C H 0.4123 0.1936 0.5387 0.036 Uiso 0.164(4) 1 calc R . P B 2
H13D H 0.2860 0.0820 0.4580 0.036 Uiso 0.164(4) 1 calc R . P B 2
C14 C 0.69865(15) 0.34381(12) 0.71594(11) 0.0266(3) Uani 1 1 d . . . . .
C15 C 0.73758(16) 0.39806(12) 0.64888(12) 0.0301(3) Uani 1 1 d . . . . .
H15 H 0.7995 0.3781 0.6209 0.036 Uiso 1 1 calc R . . . .
C16 C 0.68788(18) 0.48099(13) 0.62182(13) 0.0355(3) Uani 1 1 d . . . . .
H16 H 0.7150 0.5167 0.5753 0.043 Uiso 1 1 calc R . . . .
C17 C 0.59875(18) 0.51099(14) 0.66306(14) 0.0381(4) Uani 1 1 d . . . . .
H17 H 0.5636 0.5669 0.6439 0.046 Uiso 1 1 calc R . . . .
C18 C 0.55998(18) 0.46038(14) 0.73210(14) 0.0371(4) Uani 1 1 d . . . . .
H18 H 0.4999 0.4822 0.7613 0.044 Uiso 1 1 calc R . . . .
C19 C 0.61000(16) 0.37723(13) 0.75818(12) 0.0313(3) Uani 1 1 d . . . . .
C20 C 0.4680(2) 0.33385(16) 0.85451(16) 0.0438(4) Uani 1 1 d . . . . .
H20A H 0.3851 0.3220 0.7901 0.053 Uiso 1 1 calc R . . . .
H20B H 0.4961 0.4096 0.9039 0.053 Uiso 1 1 calc R . . . .
C21 C 0.43520(19) 0.24720(15) 0.90858(14) 0.0400(4) Uani 1 1 d . . . . .
H21 H 0.5255 0.2513 0.9624 0.048 Uiso 1 1 calc R . . . .
C22 C 0.3672(3) 0.1305(2) 0.8317(2) 0.0814(9) Uani 1 1 d . . . . .
H22A H 0.4305 0.1132 0.7993 0.098 Uiso 1 1 calc R . . . .
H22B H 0.2811 0.1251 0.7735 0.098 Uiso 1 1 calc R . . . .
C23 C 0.3316(5) 0.0450(2) 0.8893(3) 0.1234(16) Uani 1 1 d . . . . .
H23A H 0.2784 -0.0299 0.8359 0.148 Uiso 1 1 calc R . . . .
H23B H 0.4189 0.0421 0.9394 0.148 Uiso 1 1 calc R . . . .
C24 C 0.2472(4) 0.0742(3) 0.9508(3) 0.1252(17) Uani 1 1 d . . . . .
H24A H 0.1545 0.0668 0.8998 0.150 Uiso 1 1 calc R . . . .
H24B H 0.2337 0.0210 0.9912 0.150 Uiso 1 1 calc R . . . .
C25 C 0.3170(3) 0.1896(3) 1.0263(3) 0.0836(9) Uani 1 1 d . . . . .
H25A H 0.4046 0.1947 1.0826 0.100 Uiso 1 1 calc R . . . .
H25B H 0.2563 0.2075 1.0613 0.100 Uiso 1 1 calc R . . . .
C26 C 0.3489(3) 0.2740(2) 0.9692(2) 0.0716(7) Uani 1 1 d . . . . .
H26A H 0.3999 0.3494 1.0223 0.086 Uiso 1 1 calc R . . . .
H26B H 0.2606 0.2748 0.9185 0.086 Uiso 1 1 calc R . . . .
C27 C 0.87848(16) 0.27043(12) 0.87111(11) 0.0276(3) Uani 1 1 d . . . . .
C28 C 0.86125(18) 0.20954(14) 0.94024(12) 0.0352(3) Uani 1 1 d . . . . .
H28 H 0.7805 0.1451 0.9153 0.042 Uiso 1 1 calc R . . . .
C29 C 0.9591(2) 0.24068(16) 1.04451(14) 0.0443(4) Uani 1 1 d . . . . .
H29 H 0.9464 0.1971 1.0898 0.053 Uiso 1 1 calc R . . . .
C30 C 1.0751(2) 0.33594(17) 1.08154(13) 0.0448(4) Uani 1 1 d . . . . .
H30 H 1.1410 0.3589 1.1534 0.054 Uiso 1 1 calc R . . . .
C31 C 1.09650(18) 0.39828(15) 1.01554(12) 0.0364(4) Uani 1 1 d . . . . .
H31 H 1.1767 0.4635 1.0421 0.044 Uiso 1 1 calc R . . . .
C32 C 0.99998(16) 0.36527(12) 0.90960(11) 0.0282(3) Uani 1 1 d . . . . .
C33 C 1.14057(17) 0.51608(14) 0.87573(13) 0.0362(4) Uani 1 1 d . . . . .
H33A H 1.2240 0.4962 0.9059 0.043 Uiso 1 1 calc R . . . .
H33B H 1.1412 0.5756 0.9324 0.043 Uiso 1 1 calc R . . . .
C34 C 1.14254(16) 0.55673(14) 0.78231(13) 0.0327(3) Uani 1 1 d . . . . .
H34 H 1.0523 0.5676 0.7483 0.039 Uiso 1 1 calc R . . . .
C35 C 1.2594(2) 0.66894(16) 0.82087(16) 0.0511(5) Uani 1 1 d . . . . .
H35A H 1.2445 0.7237 0.8719 0.061 Uiso 1 1 calc R . . . .
H35B H 1.3490 0.6607 0.8594 0.061 Uiso 1 1 calc R . . . .
C36 C 1.2677(3) 0.71338(18) 0.72948(19) 0.0561(5) Uani 1 1 d . . . . .
H36A H 1.1813 0.7276 0.6943 0.067 Uiso 1 1 calc R . . . .
H36B H 1.3465 0.7850 0.7581 0.067 Uiso 1 1 calc R . . . .
C37 C 1.2870(3) 0.6315(2) 0.6491(2) 0.0697(7) Uani 1 1 d . . . . .
H37A H 1.3700 0.6128 0.6837 0.084 Uiso 0.703(11) 1 calc R . P C 1
H37B H 1.2980 0.6622 0.5919 0.084 Uiso 0.703(11) 1 calc R . P C 1
H37C H 1.3881 0.6477 0.6718 0.084 Uiso 0.297(11) 1 calc R . P C 2
H37D H 1.2529 0.6467 0.5802 0.084 Uiso 0.297(11) 1 calc R . P C 2
C38B C 1.2192(11) 0.5076(7) 0.6282(6) 0.044(2) Uani 0.297(11) 1 d . U P C 2
H38A H 1.1457 0.4761 0.5546 0.052 Uiso 0.297(11) 1 calc R . P C 2
H38B H 1.2900 0.4724 0.6302 0.052 Uiso 0.297(11) 1 calc R . P C 2
C38A C 1.1506(7) 0.5250(3) 0.6023(3) 0.0624(14) Uani 0.703(11) 1 d . U P C 1
H38C H 1.1482 0.4699 0.5411 0.075 Uiso 0.703(11) 1 calc R . P C 1
H38D H 1.0667 0.5458 0.5782 0.075 Uiso 0.703(11) 1 calc R . P C 1
C39 C 1.1584(3) 0.47516(18) 0.6993(2) 0.0712(8) Uani 1 1 d . . . . .
H39A H 1.0832 0.4019 0.6740 0.085 Uiso 0.703(11) 1 calc R . P C 1
H39B H 1.2487 0.4648 0.7297 0.085 Uiso 0.703(11) 1 calc R . P C 1
H39C H 1.2130 0.4347 0.7376 0.085 Uiso 0.297(11) 1 calc R . P C 2
H39D H 1.0643 0.4198 0.6536 0.085 Uiso 0.297(11) 1 calc R . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C1 1.8290(15) . ?
P1 C14 1.8363(15) . ?
P1 C27 1.8340(15) . ?
O1 C6 1.366(2) . ?
O1 C7 1.4350(18) . ?
O2 C19 1.3677(19) . ?
O2 C20 1.416(2) . ?
O3 C32 1.3582(18) . ?
O3 C33 1.4366(19) . ?
C1 C2 1.387(2) . ?
C1 C6 1.412(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.393(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(2) . ?
C7 H7BC 0.9900 . ?
C7 H7BD 0.9900 . ?
C7 H7AA 0.9900 . ?
C7 H7AB 0.9900 . ?
C7 C8B 1.383(10) . ?
C7 C8A 1.535(4) . ?
C8B H8B 1.0000 . ?
C8B C9 1.578(11) . ?
C8B C13B 1.548(16) . ?
C8A H8A 1.0000 . ?
C8A C9 1.543(3) . ?
C8A C13A 1.515(4) . ?
C9 H9AA 0.9900 . ?
C9 H9AB 0.9900 . ?
C9 H9BC 0.9900 . ?
C9 H9BD 0.9900 . ?
C9 C10B 1.464(11) . ?
C9 C10A 1.582(4) . ?
C10B H10A 0.9900 . ?
C10B H10B 0.9900 . ?
C10B C11 1.512(12) . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C10A C11 1.445(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C11 C12 1.521(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 H12C 0.9900 . ?
C12 H12D 0.9900 . ?
C12 C13A 1.509(3) . ?
C12 C13B 1.652(10) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14 C15 1.389(2) . ?
C14 C19 1.402(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.512(2) . ?
C21 H21 1.0000 . ?
C21 C22 1.504(3) . ?
C21 C26 1.519(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.543(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.519(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.485(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.517(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.395(2) . ?
C27 C32 1.411(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.381(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.399(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.506(2) . ?
C34 H34 1.0000 . ?
C34 C35 1.525(2) . ?
C34 C39 1.499(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.521(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.498(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 H37C 0.9900 . ?
C37 H37D 0.9900 . ?
C37 C38B 1.516(9) . ?
C37 C38A 1.580(5) . ?
C38B H38A 0.9900 . ?
C38B H38B 0.9900 . ?
C38B C39 1.437(7) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C38A C39 1.602(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 H39C 0.9900 . ?
C39 H39D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 C14 102.83(7) . . ?
C1 P1 C27 104.07(7) . . ?
C27 P1 C14 104.34(7) . . ?
C6 O1 C7 118.59(13) . . ?
C19 O2 C20 119.09(13) . . ?
C32 O3 C33 118.02(12) . . ?
C2 C1 P1 124.78(11) . . ?
C2 C1 C6 117.68(14) . . ?
C6 C1 P1 116.94(12) . . ?
C1 C2 H2 119.2 . . ?
C1 C2 C3 121.54(15) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.44(17) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.81(16) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.41(15) . . ?
C6 C5 H5 120.3 . . ?
O1 C6 C1 114.62(13) . . ?
O1 C6 C5 124.27(14) . . ?
C5 C6 C1 121.11(15) . . ?
O1 C7 H7BC 109.1 . . ?
O1 C7 H7BD 109.1 . . ?
O1 C7 H7AA 110.0 . . ?
O1 C7 H7AB 110.0 . . ?
O1 C7 C8A 108.46(15) . . ?
H7BC C7 H7BD 107.8 . . ?
H7AA C7 H7AB 108.4 . . ?
C8B C7 O1 112.7(4) . . ?
C8B C7 H7BC 109.1 . . ?
C8B C7 H7BD 109.1 . . ?
C8A C7 H7AA 110.0 . . ?
C8A C7 H7AB 110.0 . . ?
C7 C8B H8B 110.7 . . ?
C7 C8B C9 113.2(8) . . ?
C7 C8B C13B 111.5(9) . . ?
C9 C8B H8B 110.7 . . ?
C13B C8B H8B 110.7 . . ?
C13B C8B C9 99.6(9) . . ?
C7 C8A H8A 108.6 . . ?
C7 C8A C9 107.0(2) . . ?
C9 C8A H8A 108.6 . . ?
C13A C8A C7 113.9(2) . . ?
C13A C8A H8A 108.6 . . ?
C13A C8A C9 110.01(19) . . ?
C8B C9 H9BC 109.1 . . ?
C8B C9 H9BD 109.1 . . ?
C8A C9 H9AA 110.0 . . ?
C8A C9 H9AB 110.0 . . ?
C8A C9 C10A 108.3(2) . . ?
H9AA C9 H9AB 108.4 . . ?
H9BC C9 H9BD 107.8 . . ?
C10B C9 C8B 112.6(7) . . ?
C10B C9 H9BC 109.1 . . ?
C10B C9 H9BD 109.1 . . ?
C10A C9 H9AA 110.0 . . ?
C10A C9 H9AB 110.0 . . ?
C9 C10B H10A 108.5 . . ?
C9 C10B H10B 108.5 . . ?
C9 C10B C11 114.9(7) . . ?
H10A C10B H10B 107.5 . . ?
C11 C10B H10A 108.5 . . ?
C11 C10B H10B 108.5 . . ?
C9 C10A H10C 109.2 . . ?
C9 C10A H10D 109.2 . . ?
H10C C10A H10D 107.9 . . ?
C11 C10A C9 111.9(2) . . ?
C11 C10A H10C 109.2 . . ?
C11 C10A H10D 109.2 . . ?
C10B C11 H11C 108.0 . . ?
C10B C11 H11D 108.0 . . ?
C10B C11 C12 117.3(4) . . ?
C10A C11 H11A 109.2 . . ?
C10A C11 H11B 109.2 . . ?
C10A C11 C12 111.9(2) . . ?
H11A C11 H11B 107.9 . . ?
H11C C11 H11D 107.2 . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C12 C11 H11C 108.0 . . ?
C12 C11 H11D 108.0 . . ?
C11 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
C11 C12 H12C 108.9 . . ?
C11 C12 H12D 108.9 . . ?
C11 C12 C13B 113.3(4) . . ?
H12A C12 H12B 107.8 . . ?
H12C C12 H12D 107.7 . . ?
C13A C12 C11 112.7(2) . . ?
C13A C12 H12A 109.0 . . ?
C13A C12 H12B 109.0 . . ?
C13B C12 H12C 108.9 . . ?
C13B C12 H12D 108.9 . . ?
C8A C13A H13A 109.7 . . ?
C8A C13A H13B 109.7 . . ?
C12 C13A C8A 109.8(2) . . ?
C12 C13A H13A 109.7 . . ?
C12 C13A H13B 109.7 . . ?
H13A C13A H13B 108.2 . . ?
C8B C13B C12 110.9(7) . . ?
C8B C13B H13C 109.5 . . ?
C8B C13B H13D 109.5 . . ?
C12 C13B H13C 109.5 . . ?
C12 C13B H13D 109.5 . . ?
H13C C13B H13D 108.1 . . ?
C15 C14 P1 124.56(11) . . ?
C15 C14 C19 117.90(14) . . ?
C19 C14 P1 116.97(11) . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.46(15) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.47(15) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.70(15) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.23(15) . . ?
C19 C18 H18 120.4 . . ?
O2 C19 C14 115.27(13) . . ?
O2 C19 C18 123.51(14) . . ?
C18 C19 C14 121.22(14) . . ?
O2 C20 H20A 110.2 . . ?
O2 C20 H20B 110.2 . . ?
O2 C20 C21 107.71(14) . . ?
H20A C20 H20B 108.5 . . ?
C21 C20 H20A 110.2 . . ?
C21 C20 H20B 110.2 . . ?
C20 C21 H21 107.2 . . ?
C20 C21 C26 110.72(16) . . ?
C22 C21 C20 112.41(17) . . ?
C22 C21 H21 107.2 . . ?
C22 C21 C26 111.7(2) . . ?
C26 C21 H21 107.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 C23 110.8(2) . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C22 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 C22 112.1(3) . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 C23 111.6(2) . . ?
C25 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C24 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
C24 C25 C26 111.4(3) . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C21 C26 H26A 109.3 . . ?
C21 C26 H26B 109.3 . . ?
C25 C26 C21 111.8(2) . . ?
C25 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 107.9 . . ?
C28 C27 P1 115.01(12) . . ?
C28 C27 C32 118.09(14) . . ?
C32 C27 P1 126.88(11) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 C27 121.74(16) . . ?
C29 C28 H28 119.1 . . ?
C28 C29 H29 120.4 . . ?
C30 C29 C28 119.14(16) . . ?
C30 C29 H29 120.4 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 120.95(15) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 119.95(16) . . ?
C32 C31 H31 120.0 . . ?
O3 C32 C27 116.80(13) . . ?
O3 C32 C31 123.13(14) . . ?
C31 C32 C27 120.07(14) . . ?
O3 C33 H33A 110.0 . . ?
O3 C33 H33B 110.0 . . ?
O3 C33 C34 108.53(13) . . ?
H33A C33 H33B 108.4 . . ?
C34 C33 H33A 110.0 . . ?
C34 C33 H33B 110.0 . . ?
C33 C34 H34 108.2 . . ?
C33 C34 C35 110.15(14) . . ?
C35 C34 H34 108.2 . . ?
C39 C34 C33 112.48(16) . . ?
C39 C34 H34 108.2 . . ?
C39 C34 C35 109.64(15) . . ?
C34 C35 H35A 109.1 . . ?
C34 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
C36 C35 C34 112.46(17) . . ?
C36 C35 H35A 109.1 . . ?
C36 C35 H35B 109.1 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
C37 C36 C35 110.70(18) . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C36 C37 H37A 110.7 . . ?
C36 C37 H37B 110.7 . . ?
C36 C37 H37C 107.5 . . ?
C36 C37 H37D 107.5 . . ?
C36 C37 C38B 119.2(3) . . ?
C36 C37 C38A 105.1(2) . . ?
H37A C37 H37B 108.8 . . ?
H37C C37 H37D 107.0 . . ?
C38B C37 H37C 107.5 . . ?
C38B C37 H37D 107.5 . . ?
C38A C37 H37A 110.7 . . ?
C38A C37 H37B 110.7 . . ?
C37 C38B H38A 108.0 . . ?
C37 C38B H38B 108.0 . . ?
H38A C38B H38B 107.2 . . ?
C39 C38B C37 117.3(5) . . ?
C39 C38B H38A 108.0 . . ?
C39 C38B H38B 108.0 . . ?
C37 C38A H38C 110.8 . . ?
C37 C38A H38D 110.8 . . ?
C37 C38A C39 104.9(4) . . ?
H38C C38A H38D 108.8 . . ?
C39 C38A H38C 110.8 . . ?
C39 C38A H38D 110.8 . . ?
C34 C39 C38A 107.4(2) . . ?
C34 C39 H39A 110.2 . . ?
C34 C39 H39B 110.2 . . ?
C34 C39 H39C 106.5 . . ?
C34 C39 H39D 106.5 . . ?
C38B C39 C34 123.2(4) . . ?
C38B C39 H39C 106.5 . . ?
C38B C39 H39D 106.5 . . ?
C38A C39 H39A 110.2 . . ?
C38A C39 H39B 110.2 . . ?
H39A C39 H39B 108.5 . . ?
H39C C39 H39D 106.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C1 C2 C3 171.85(13) . . . . ?
P1 C1 C6 O1 6.33(17) . . . . ?
P1 C1 C6 C5 -173.04(12) . . . . ?
P1 C14 C15 C16 169.36(12) . . . . ?
P1 C14 C19 O2 9.79(18) . . . . ?
P1 C14 C19 C18 -170.32(13) . . . . ?
P1 C27 C28 C29 -177.79(14) . . . . ?
P1 C27 C32 O3 -4.8(2) . . . . ?
P1 C27 C32 C31 175.81(12) . . . . ?
O1 C7 C8B C9 -158.3(7) . . . . ?
O1 C7 C8B C13B -47.0(12) . . . . ?
O1 C7 C8A C9 172.58(18) . . . . ?
O1 C7 C8A C13A 50.8(3) . . . . ?
O2 C20 C21 C22 -70.3(2) . . . . ?
O2 C20 C21 C26 164.00(18) . . . . ?
O3 C33 C34 C35 171.10(14) . . . . ?
O3 C33 C34 C39 -66.3(2) . . . . ?
C1 P1 C14 C15 -4.22(14) . . . . ?
C1 P1 C14 C19 166.85(11) . . . . ?
C1 P1 C27 C28 -120.12(12) . . . . ?
C1 P1 C27 C32 61.64(14) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C2 C1 C6 O1 177.84(13) . . . . ?
C2 C1 C6 C5 -1.5(2) . . . . ?
C2 C3 C4 C5 -0.8(3) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C4 C5 C6 O1 -178.47(15) . . . . ?
C4 C5 C6 C1 0.8(2) . . . . ?
C6 O1 C7 C8B -149.5(8) . . . . ?
C6 O1 C7 C8A -179.09(18) . . . . ?
C6 C1 C2 C3 1.1(2) . . . . ?
C7 O1 C6 C1 177.39(13) . . . . ?
C7 O1 C6 C5 -3.3(2) . . . . ?
C7 C8B C9 C10B -169.0(9) . . . . ?
C7 C8B C13B C12 175.5(8) . . . . ?
C7 C8A C9 C10A 177.7(2) . . . . ?
C7 C8A C13A C12 179.0(2) . . . . ?
C8B C9 C10B C11 -56.8(11) . . . . ?
C8A C9 C10A C11 56.8(3) . . . . ?
C9 C8B C13B C12 -64.8(10) . . . . ?
C9 C8A C13A C12 58.9(3) . . . . ?
C9 C10B C11 C12 31.5(10) . . . . ?
C9 C10A C11 C12 -54.6(3) . . . . ?
C10B C11 C12 C13B -26.1(8) . . . . ?
C10A C11 C12 C13A 54.9(3) . . . . ?
C11 C12 C13A C8A -56.1(3) . . . . ?
C11 C12 C13B C8B 46.7(9) . . . . ?
C13A C8A C9 C10A -58.1(3) . . . . ?
C13B C8B C9 C10B 72.6(10) . . . . ?
C14 P1 C1 C2 117.95(13) . . . . ?
C14 P1 C1 C6 -71.21(12) . . . . ?
C14 P1 C27 C28 132.41(12) . . . . ?
C14 P1 C27 C32 -45.83(15) . . . . ?
C14 C15 C16 C17 0.5(2) . . . . ?
C15 C14 C19 O2 -178.53(13) . . . . ?
C15 C14 C19 C18 1.4(2) . . . . ?
C15 C16 C17 C18 0.9(3) . . . . ?
C16 C17 C18 C19 -1.1(3) . . . . ?
C17 C18 C19 O2 179.87(15) . . . . ?
C17 C18 C19 C14 0.0(3) . . . . ?
C19 O2 C20 C21 168.02(15) . . . . ?
C19 C14 C15 C16 -1.6(2) . . . . ?
C20 O2 C19 C14 -167.12(15) . . . . ?
C20 O2 C19 C18 13.0(2) . . . . ?
C20 C21 C22 C23 -178.4(3) . . . . ?
C20 C21 C26 C25 -178.8(2) . . . . ?
C21 C22 C23 C24 53.0(4) . . . . ?
C22 C21 C26 C25 55.1(3) . . . . ?
C22 C23 C24 C25 -54.3(4) . . . . ?
C23 C24 C25 C26 55.2(4) . . . . ?
C24 C25 C26 C21 -55.8(3) . . . . ?
C26 C21 C22 C23 -53.2(3) . . . . ?
C27 P1 C1 C2 9.35(15) . . . . ?
C27 P1 C1 C6 -179.81(11) . . . . ?
C27 P1 C14 C15 104.17(13) . . . . ?
C27 P1 C14 C19 -84.76(12) . . . . ?
C27 C28 C29 C30 1.5(3) . . . . ?
C28 C27 C32 O3 177.04(13) . . . . ?
C28 C27 C32 C31 -2.4(2) . . . . ?
C28 C29 C30 C31 -1.8(3) . . . . ?
C29 C30 C31 C32 0.0(3) . . . . ?
C30 C31 C32 O3 -177.28(15) . . . . ?
C30 C31 C32 C27 2.1(2) . . . . ?
C32 O3 C33 C34 175.41(12) . . . . ?
C32 C27 C28 C29 0.6(2) . . . . ?
C33 O3 C32 C27 -179.34(13) . . . . ?
C33 O3 C32 C31 0.1(2) . . . . ?
C33 C34 C35 C36 179.19(16) . . . . ?
C33 C34 C39 C38B -153.4(6) . . . . ?
C33 C34 C39 C38A 177.0(3) . . . . ?
C34 C35 C36 C37 -57.5(3) . . . . ?
C35 C34 C39 C38B -30.5(6) . . . . ?
C35 C34 C39 C38A -60.1(3) . . . . ?
C35 C36 C37 C38B 34.0(6) . . . . ?
C35 C36 C37 C38A 63.8(3) . . . . ?
C36 C37 C38B C39 -9.9(11) . . . . ?
C36 C37 C38A C39 -68.3(4) . . . . ?
C37 C38B C39 C34 8.3(11) . . . . ?
C37 C38A C39 C34 67.8(4) . . . . ?
C39 C34 C35 C36 54.9(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tb0909_a_a
_database_code_depnum_ccdc_archive 'CCDC 1507661'
_audit_update_record             
;
2016-09-30 deposited with the CCDC.
2017-03-20 downloaded from the CCDC.
;
_audit_creation_date             2016-09-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C38.93 H50.7 O3 P)'
_chemical_formula_sum            'C78 H102 O6 P2'
_chemical_formula_weight         1197.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.2109(13)
_cell_length_b                   18.659(2)
_cell_length_c                   35.308(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.153(2)
_cell_angle_gamma                90
_cell_volume                     6709.2(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9803
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.7386
_cell_measurement_theta_min      2.2781
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1202 before and 0.0412 after correction.
The Ratio of minimum to maximum transmission is 0.9099.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            81857
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.829
_diffrn_reflns_theta_min         1.235
_diffrn_ambient_temperature      149.55
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'bruker SMART CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14710
_reflns_number_total             19234
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     835
_refine_ls_number_reflns         19234
_refine_ls_number_restraints     153
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0578
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0663P)²+4.2501P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1548
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C22 \\sim C22A \\sim C23A \\sim C23: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C49A \\sim C49 \\sim C50A \\sim C50: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C75A \\sim C75 \\sim C76 \\sim C76A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
3. Rigid body (RIGU) restrains
 C21, C21, C22, C22A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C21, C21, C23A, C23
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C22, C22A, C24, C24
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C23A, C23, C24, C24
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C22, C22A, C23A, C23
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C50A, C50, C51, C51
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C49A, C49, C51, C51
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C48, C48, C50A, C50
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C48, C48, C49A, C49
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C49A, C49, C50A, C50
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C75A, C75, C76A, C76A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C74, C74, C75A, C75
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H21C)=Sof(H21D)=Sof(C22A)=Sof(H22C)=Sof(H22D)=Sof(C23A)=Sof(H23A)=
 Sof(H23B)=Sof(H24C)=Sof(H24D)=1-FVAR(1)
 Sof(H21A)=Sof(H21B)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C23)=Sof(H23C)=Sof(H23D)=
 Sof(H24A)=Sof(H24B)=FVAR(1)
 Sof(H48A)=Sof(H48B)=Sof(C49A)=Sof(H49A)=Sof(H49B)=Sof(C50A)=Sof(H50A)=
 Sof(H50B)=Sof(H51A)=Sof(H51B)=1-FVAR(2)
 Sof(H48C)=Sof(H48D)=Sof(C49)=Sof(H49C)=Sof(H49D)=Sof(C50)=Sof(H50C)=Sof(H50D)=
 Sof(H51C)=Sof(H51D)=FVAR(2)
 Sof(H74C)=Sof(H74D)=Sof(C75A)=Sof(H75A)=Sof(H75B)=Sof(C76A)=Sof(H76C)=
 Sof(H76D)=Sof(H77C)=Sof(H77D)=1-FVAR(3)
 Sof(H74A)=Sof(H74B)=Sof(C75)=Sof(H75C)=Sof(H75D)=Sof(C76)=Sof(H76A)=Sof(H76B)=
 Sof(H77A)=Sof(H77B)=FVAR(3)
5.a Ternary CH refined with riding coordinates:
 C46(H46), C59(H59), C72(H72), C7(H7), C20(H20), C33(H33)
5.b Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B), C48(H48A,H48B), C48(H48C,H48D), C49A(H49A,H49B), C49(H49C,
 H49D), C50A(H50A,H50B), C50(H50C,H50D), C51(H51A,H51B), C51(H51C,H51D),
 C52(H52A,H52B), C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B),
  C64(H64A,H64B), C65(H65A,H65B), C73(H73A,H73B), C74(H74C,H74D), C74(H74A,
 H74B), C75A(H75A,H75B), C75(H75C,H75D), C76(H76A,H76B), C76A(H76C,H76D),
 C77(H77A,H77B), C77(H77C,H77D), C78(H78A,H78B), C8(H8A,H8B), C9(H9A,H9B),
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C21(H21A,H21B),
  C21(H21C,H21D), C22(H22A,H22B), C22A(H22C,H22D), C23A(H23A,H23B), C23(H23C,
 H23D), C24(H24C,H24D), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B),
 C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B),
  C39(H39A,H39B)
5.c Aromatic/amide H refined with riding coordinates:
 C41(H41), C42(H42), C43(H43), C44(H44), C54(H54), C55(H55), C56(H56),
 C57(H57), C67(H67), C68(H68), C69(H69), C70(H70), C3(H3), C4(H4), C5(H5),
 C6(H6), C15(H15), C16(H16), C17(H17), C18(H18), C28(H28), C29(H29), C30(H30),
 C31(H31)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P2 P 0.63655(4) 0.81888(2) 0.39150(2) 0.02067(8) Uani 1 1 d . . . . .
O4 O 0.80583(12) 0.93775(6) 0.40409(3) 0.0314(3) Uani 1 1 d . . . . .
O5 O 0.44281(11) 0.77658(6) 0.44155(3) 0.0284(2) Uani 1 1 d . . . . .
O6 O 0.53577(12) 0.79434(8) 0.31669(4) 0.0408(3) Uani 1 1 d . . . . .
C40 C 0.75656(14) 0.82956(8) 0.43227(4) 0.0226(3) Uani 1 1 d . . . . .
C41 C 0.77227(15) 0.78134(9) 0.46218(4) 0.0272(3) Uani 1 1 d . . . . .
H41 H 0.7277 0.7366 0.4604 0.033 Uiso 1 1 calc R . . . .
C42 C 0.85200(17) 0.79713(11) 0.49481(5) 0.0352(4) Uani 1 1 d . . . . .
H42 H 0.8627 0.7633 0.5149 0.042 Uiso 1 1 calc R . . . .
C43 C 0.91523(18) 0.86249(12) 0.49762(5) 0.0386(4) Uani 1 1 d . . . . .
H43 H 0.9690 0.8736 0.5199 0.046 Uiso 1 1 calc R . . . .
C44 C 0.90154(17) 0.91229(10) 0.46838(5) 0.0335(4) Uani 1 1 d . . . . .
H44 H 0.9450 0.9573 0.4707 0.040 Uiso 1 1 calc R . . . .
C45 C 0.82338(15) 0.89557(9) 0.43560(4) 0.0258(3) Uani 1 1 d . . . . .
C46 C 0.85287(18) 1.00994(9) 0.40397(6) 0.0361(4) Uani 1 1 d . . . . .
H46 H 0.9417 1.0109 0.4179 0.043 Uiso 1 1 calc R . . . .
C47 C 0.7649(3) 1.06011(12) 0.42388(7) 0.0571(6) Uani 1 1 d . . . . .
H47A H 0.7746 1.0487 0.4513 0.068 Uiso 1 1 calc R . . . .
H47B H 0.7989 1.1093 0.4209 0.068 Uiso 1 1 calc R . . . .
C48 C 0.6239(3) 1.0612(2) 0.41234(10) 0.0833(10) Uani 1 1 d . U . . .
H48A H 0.5836 1.1021 0.4251 0.100 Uiso 0.409(12) 1 calc R . P A 1
H48B H 0.5839 1.0168 0.4216 0.100 Uiso 0.409(12) 1 calc R . P A 1
H48C H 0.5976 1.1122 0.4133 0.100 Uiso 0.591(12) 1 calc R . P A 2
H48D H 0.5809 1.0371 0.4331 0.100 Uiso 0.591(12) 1 calc R . P A 2
C49A C 0.5899(11) 1.0673(8) 0.3700(3) 0.083(3) Uani 0.409(12) 1 d . U P A 1
H49A H 0.4931 1.0714 0.3668 0.099 Uiso 0.409(12) 1 calc R . P A 1
H49B H 0.6249 1.1142 0.3624 0.099 Uiso 0.409(12) 1 calc R . P A 1
C49 C 0.5588(5) 1.0328(3) 0.37690(14) 0.0479(12) Uani 0.591(12) 1 d . U P A 2
H49C H 0.4658 1.0482 0.3747 0.058 Uiso 0.591(12) 1 calc R . P A 2
H49D H 0.5607 0.9798 0.3776 0.058 Uiso 0.591(12) 1 calc R . P A 2
C50A C 0.6262(8) 1.0164(6) 0.3415(2) 0.067(2) Uani 0.409(12) 1 d . U P A 1
H50A H 0.5968 0.9684 0.3492 0.081 Uiso 0.409(12) 1 calc R . P A 1
H50B H 0.5756 1.0285 0.3174 0.081 Uiso 0.409(12) 1 calc R . P A 1
C50 C 0.6280(6) 1.0597(5) 0.34177(17) 0.0703(19) Uani 0.591(12) 1 d . U P A 2
H50C H 0.6554 1.1102 0.3459 0.084 Uiso 0.591(12) 1 calc R . P A 2
H50D H 0.5652 1.0580 0.3191 0.084 Uiso 0.591(12) 1 calc R . P A 2
C51 C 0.7559(3) 1.01131(14) 0.33423(6) 0.0603(6) Uani 1 1 d . U . . .
H51A H 0.7672 1.0425 0.3120 0.072 Uiso 0.409(12) 1 calc R . P A 1
H51B H 0.7690 0.9615 0.3256 0.072 Uiso 0.409(12) 1 calc R . P A 1
H51C H 0.7328 0.9599 0.3359 0.072 Uiso 0.591(12) 1 calc R . P A 2
H51D H 0.7822 1.0206 0.3082 0.072 Uiso 0.591(12) 1 calc R . P A 2
C52 C 0.8695(2) 1.02750(13) 0.36243(7) 0.0553(6) Uani 1 1 d . . . . .
H52A H 0.8897 1.0792 0.3607 0.066 Uiso 1 1 calc R . . . .
H52B H 0.9470 1.0009 0.3546 0.066 Uiso 1 1 calc R . . . .
C53 C 0.57692(14) 0.72704(8) 0.39737(4) 0.0229(3) Uani 1 1 d . . . . .
C54 C 0.61990(16) 0.66769(9) 0.37779(5) 0.0295(3) Uani 1 1 d . . . . .
H54 H 0.6942 0.6720 0.3633 0.035 Uiso 1 1 calc R . . . .
C55 C 0.55529(18) 0.60198(9) 0.37925(5) 0.0349(4) Uani 1 1 d . . . . .
H55 H 0.5850 0.5620 0.3656 0.042 Uiso 1 1 calc R . . . .
C56 C 0.44792(18) 0.59541(9) 0.40061(5) 0.0350(4) Uani 1 1 d . . . . .
H56 H 0.4034 0.5508 0.4013 0.042 Uiso 1 1 calc R . . . .
C57 C 0.40428(16) 0.65298(9) 0.42097(5) 0.0309(3) Uani 1 1 d . . . . .
H57 H 0.3302 0.6481 0.4356 0.037 Uiso 1 1 calc R . . . .
C58 C 0.47034(15) 0.71828(8) 0.41980(4) 0.0241(3) Uani 1 1 d . . . . .
C59 C 0.31000(18) 0.79176(10) 0.45014(6) 0.0417(5) Uani 1 1 d . . . . .
H59 H 0.2725 0.7474 0.4610 0.050 Uiso 1 1 calc R . . . .
C60 C 0.2264(3) 0.81160(14) 0.41469(10) 0.0781(10) Uani 1 1 d . . . . .
H60A H 0.2283 0.7709 0.3967 0.094 Uiso 1 1 calc R . . . .
H60B H 0.1346 0.8167 0.4216 0.094 Uiso 1 1 calc R . . . .
C61 C 0.2610(3) 0.87718(17) 0.39430(8) 0.0640(11) Uani 0.929(10) 1 d . . . . .
H61A H 0.2181 0.8748 0.3683 0.077 Uiso 0.84(5) 1 calc R . . . .
H61B H 0.3570 0.8770 0.3920 0.077 Uiso 0.87(5) 1 calc R . . . .
C62 C 0.2253(3) 0.94683(16) 0.41141(10) 0.0809(9) Uani 1 1 d . . . . .
H62A H 0.2420 0.9849 0.3928 0.097 Uiso 1 1 calc R . . . .
H62B H 0.1294 0.9461 0.4140 0.097 Uiso 1 1 calc R . . . .
C63 C 0.2894(3) 0.96913(14) 0.44857(9) 0.0737(8) Uani 1 1 d . . . . .
H63A H 0.2189 0.9809 0.4654 0.088 Uiso 1 1 calc R . . . .
H63B H 0.3376 1.0141 0.4444 0.088 Uiso 1 1 calc R . . . .
C64 C 0.3833(2) 0.91866(12) 0.47014(7) 0.0502(5) Uani 1 1 d . . . . .
H64A H 0.4194 0.9430 0.4936 0.060 Uiso 1 1 calc R . . . .
H64B H 0.4576 0.9086 0.4544 0.060 Uiso 1 1 calc R . . . .
C65 C 0.3225(3) 0.84781(12) 0.48107(7) 0.0563(6) Uani 1 1 d . . . . .
H65A H 0.3763 0.8276 0.5030 0.068 Uiso 1 1 calc R . . . .
H65B H 0.2340 0.8576 0.4896 0.068 Uiso 1 1 calc R . . . .
C66 C 0.73831(15) 0.80654(8) 0.35140(4) 0.0225(3) Uani 1 1 d . . . . .
C67 C 0.87440(16) 0.80936(9) 0.35299(5) 0.0280(3) Uani 1 1 d . . . . .
H67 H 0.9223 0.8163 0.3768 0.034 Uiso 1 1 calc R . . . .
C68 C 0.94222(18) 0.80213(11) 0.32029(6) 0.0378(4) Uani 1 1 d . . . . .
H68 H 1.0354 0.8039 0.3218 0.045 Uiso 1 1 calc R . . . .
C69 C 0.8726(2) 0.79241(12) 0.28572(5) 0.0427(4) Uani 1 1 d . . . . .
H69 H 0.9185 0.7876 0.2634 0.051 Uiso 1 1 calc R . . . .
C70 C 0.73617(19) 0.78952(11) 0.28314(5) 0.0394(4) Uani 1 1 d . . . . .
H70 H 0.6890 0.7828 0.2592 0.047 Uiso 1 1 calc R . . . .
C71 C 0.66954(16) 0.79656(9) 0.31584(5) 0.0292(3) Uani 1 1 d . . . . .
C72 C 0.45751(17) 0.75514(10) 0.28798(5) 0.0341(4) Uani 1 1 d . . . . .
H72 H 0.5116 0.7160 0.2777 0.041 Uiso 1 1 calc R . . . .
C73 C 0.4119(2) 0.80541(13) 0.25615(6) 0.0520(6) Uani 1 1 d . . . . .
H73A H 0.3466 0.8388 0.2658 0.062 Uiso 1 1 calc R . . . .
H73B H 0.4880 0.8344 0.2494 0.062 Uiso 1 1 calc R . . . .
C74 C 0.3523(3) 0.7708(2) 0.22088(7) 0.0839(10) Uani 1 1 d . U . . .
H74C H 0.3408 0.8079 0.2009 0.101 Uiso 0.591(12) 1 calc R . P B 2
H74D H 0.4156 0.7352 0.2123 0.101 Uiso 0.591(12) 1 calc R . P B 2
H74A H 0.2852 0.8045 0.2097 0.101 Uiso 0.409(12) 1 calc R . P B 1
H74B H 0.4223 0.7684 0.2029 0.101 Uiso 0.409(12) 1 calc R . P B 1
C75A C 0.2259(9) 0.7347(5) 0.2239(3) 0.105(3) Uani 0.591(12) 1 d . U P B 2
H75A H 0.1847 0.7250 0.1981 0.126 Uiso 0.591(12) 1 calc R . P B 2
H75B H 0.1664 0.7663 0.2372 0.126 Uiso 0.591(12) 1 calc R . P B 2
C75 C 0.2905(11) 0.6998(6) 0.2206(2) 0.073(3) Uani 0.409(12) 1 d . U P B 1
H75C H 0.3605 0.6631 0.2236 0.087 Uiso 0.409(12) 1 calc R . P B 1
H75D H 0.2432 0.6923 0.1954 0.087 Uiso 0.409(12) 1 calc R . P B 1
C76 C 0.1862(9) 0.6862(6) 0.2537(2) 0.063(2) Uani 0.409(12) 1 d . U P B 1
H76A H 0.1354 0.7303 0.2580 0.075 Uiso 0.409(12) 1 calc R . P B 1
H76B H 0.1241 0.6472 0.2461 0.075 Uiso 0.409(12) 1 calc R . P B 1
C76A C 0.2463(9) 0.6628(3) 0.24605(17) 0.0670(18) Uani 0.591(12) 1 d . U P B 2
H76C H 0.1690 0.6319 0.2395 0.080 Uiso 0.591(12) 1 calc R . P B 2
H76D H 0.3236 0.6383 0.2366 0.080 Uiso 0.591(12) 1 calc R . P B 2
C77 C 0.2653(4) 0.6669(2) 0.28731(11) 0.1111(15) Uani 1 1 d . . . . .
H77A H 0.3260 0.6286 0.2802 0.133 Uiso 0.409(12) 1 calc R . P B 1
H77B H 0.2062 0.6455 0.3052 0.133 Uiso 0.409(12) 1 calc R . P B 1
H77C H 0.3021 0.6201 0.2959 0.133 Uiso 0.591(12) 1 calc R . P B 2
H77D H 0.1764 0.6697 0.2967 0.133 Uiso 0.591(12) 1 calc R . P B 2
C78 C 0.3452(2) 0.72241(14) 0.30845(6) 0.0526(6) Uani 1 1 d . . . . .
H78A H 0.3826 0.7009 0.3325 0.063 Uiso 1 1 calc R . . . .
H78B H 0.2859 0.7616 0.3152 0.063 Uiso 1 1 calc R . . . .
P1 P 0.12897(4) 0.42092(2) 0.38632(2) 0.01961(8) Uani 1 1 d . . . . .
O1 O -0.04212(11) 0.45232(7) 0.44403(3) 0.0310(3) Uani 1 1 d . . . . .
O2 O 0.02409(11) 0.46527(8) 0.31374(3) 0.0357(3) Uani 1 1 d . . . . .
O3 O 0.28437(13) 0.29525(6) 0.39126(3) 0.0330(3) Uani 1 1 d . . . . .
C1 C 0.07500(14) 0.51085(8) 0.39879(4) 0.0237(3) Uani 1 1 d . . . . .
C2 C -0.01766(15) 0.51542(9) 0.42607(5) 0.0280(3) Uani 1 1 d . . . . .
C3 C -0.07517(19) 0.58086(10) 0.43436(6) 0.0408(4) Uani 1 1 d . . . . .
H3 H -0.1371 0.5837 0.4531 0.049 Uiso 1 1 calc R . . . .
C4 C -0.04078(19) 0.64155(10) 0.41485(7) 0.0442(5) Uani 1 1 d . . . . .
H4 H -0.0804 0.6861 0.4202 0.053 Uiso 1 1 calc R . . . .
C5 C 0.04969(18) 0.63842(9) 0.38795(6) 0.0390(4) Uani 1 1 d . . . . .
H5 H 0.0723 0.6806 0.3748 0.047 Uiso 1 1 calc R . . . .
C6 C 0.10801(16) 0.57328(8) 0.38006(5) 0.0295(3) Uani 1 1 d . . . . .
H6 H 0.1713 0.5713 0.3616 0.035 Uiso 1 1 calc R . . . .
C7 C -0.16814(19) 0.44019(11) 0.45938(6) 0.0400(4) Uani 1 1 d . . . . .
H7 H -0.1811 0.4779 0.4789 0.048 Uiso 1 1 calc R . . . .
C8 C -0.1539(2) 0.36850(14) 0.47947(6) 0.0544(6) Uani 1 1 d . . . . .
H8A H -0.2315 0.3611 0.4943 0.065 Uiso 1 1 calc R . . . .
H8B H -0.0757 0.3706 0.4977 0.065 Uiso 1 1 calc R . . . .
C9 C -0.1402(2) 0.30387(13) 0.45368(8) 0.0597(7) Uani 1 1 d . . . . .
H9A H -0.0714 0.3144 0.4361 0.072 Uiso 1 1 calc R . . . .
H9B H -0.1097 0.2626 0.4696 0.072 Uiso 1 1 calc R . . . .
C10 C -0.2635(3) 0.28231(14) 0.43050(10) 0.0714(8) Uani 1 1 d . . . . .
H10A H -0.2553 0.2311 0.4237 0.086 Uiso 1 1 calc R . . . .
H10B H -0.3378 0.2863 0.4469 0.086 Uiso 1 1 calc R . . . .
C11 C -0.2993(3) 0.32328(15) 0.39459(8) 0.0656(7) Uani 1 1 d . . . . .
H11A H -0.3957 0.3200 0.3893 0.079 Uiso 1 1 calc R . . . .
H11B H -0.2586 0.2986 0.3736 0.079 Uiso 1 1 calc R . . . .
C12 C -0.2613(2) 0.40220(13) 0.39330(6) 0.0487(5) Uani 1 1 d . . . . .
H12A H -0.3138 0.4251 0.3720 0.058 Uiso 1 1 calc R . . . .
H12B H -0.1679 0.4054 0.3877 0.058 Uiso 1 1 calc R . . . .
C13 C -0.28001(18) 0.44498(11) 0.42933(7) 0.0450(5) Uani 1 1 d . . . . .
H13A H -0.2934 0.4960 0.4223 0.054 Uiso 1 1 calc R . . . .
H13B H -0.3610 0.4280 0.4403 0.054 Uiso 1 1 calc R . . . .
C14 C 0.22619(14) 0.43874(8) 0.34567(4) 0.0212(3) Uani 1 1 d . . . . .
C15 C 0.36173(15) 0.42970(8) 0.34565(4) 0.0244(3) Uani 1 1 d . . . . .
H15 H 0.4109 0.4182 0.3687 0.029 Uiso 1 1 calc R . . . .
C16 C 0.42630(17) 0.43718(10) 0.31254(5) 0.0324(4) Uani 1 1 d . . . . .
H16 H 0.5187 0.4309 0.3130 0.039 Uiso 1 1 calc R . . . .
C17 C 0.35504(19) 0.45384(11) 0.27879(5) 0.0372(4) Uani 1 1 d . . . . .
H17 H 0.3989 0.4587 0.2561 0.045 Uiso 1 1 calc R . . . .
C18 C 0.22007(18) 0.46341(10) 0.27789(5) 0.0340(4) Uani 1 1 d . . . . .
H18 H 0.1717 0.4749 0.2547 0.041 Uiso 1 1 calc R . . . .
C19 C 0.15581(15) 0.45614(9) 0.31112(4) 0.0258(3) Uani 1 1 d . . . . .
C20 C -0.05408(17) 0.49907(10) 0.28305(5) 0.0336(4) Uani 1 1 d . . . . .
H20 H 0.0011 0.5354 0.2708 0.040 Uiso 1 1 calc R . . . .
C21 C -0.1624(2) 0.53760(14) 0.30200(6) 0.0527(6) Uani 1 1 d . U . . .
H21A H -0.1230 0.5819 0.3132 0.063 Uiso 0.359(9) 1 calc R . P C 1
H21B H -0.1852 0.5071 0.3235 0.063 Uiso 0.359(9) 1 calc R . P C 1
H21C H -0.1235 0.5680 0.3229 0.063 Uiso 0.641(9) 1 calc R . P C 2
H21D H -0.2206 0.5020 0.3130 0.063 Uiso 0.641(9) 1 calc R . P C 2
C22 C -0.2920(9) 0.5595(6) 0.2808(2) 0.057(2) Uani 0.359(9) 1 d . U P C 1
H22A H -0.3558 0.5199 0.2828 0.069 Uiso 0.359(9) 1 calc R . P C 1
H22B H -0.3270 0.6018 0.2937 0.069 Uiso 0.359(9) 1 calc R . P C 1
C22A C -0.2440(6) 0.5850(3) 0.27288(16) 0.0624(14) Uani 0.641(9) 1 d . U P C 2
H22C H -0.1839 0.6132 0.2579 0.075 Uiso 0.641(9) 1 calc R . P C 2
H22D H -0.2980 0.6190 0.2866 0.075 Uiso 0.641(9) 1 calc R . P C 2
C23A C -0.3362(4) 0.5377(4) 0.24526(13) 0.0756(17) Uani 0.641(9) 1 d . U P C 2
H23A H -0.3671 0.4963 0.2597 0.091 Uiso 0.641(9) 1 calc R . P C 2
H23B H -0.4143 0.5665 0.2367 0.091 Uiso 0.641(9) 1 calc R . P C 2
C23 C -0.2840(10) 0.5769(5) 0.2405(2) 0.057(2) Uani 0.359(9) 1 d . U P C 1
H23C H -0.2052 0.6070 0.2381 0.069 Uiso 0.359(9) 1 calc R . P C 1
H23D H -0.3615 0.6063 0.2321 0.069 Uiso 0.359(9) 1 calc R . P C 1
C24 C -0.2770(3) 0.5110(2) 0.21214(9) 0.0875(10) Uani 1 1 d . U . . .
H24C H -0.2700 0.5519 0.1946 0.105 Uiso 0.641(9) 1 calc R . P C 2
H24D H -0.3397 0.4766 0.1995 0.105 Uiso 0.641(9) 1 calc R . P C 2
H24A H -0.3458 0.4758 0.2175 0.105 Uiso 0.359(9) 1 calc R . P C 1
H24B H -0.2950 0.5281 0.1857 0.105 Uiso 0.359(9) 1 calc R . P C 1
C25 C -0.1479(3) 0.47568(17) 0.21574(7) 0.0690(8) Uani 1 1 d . . . . .
H25A H -0.0817 0.5112 0.2088 0.083 Uiso 1 1 calc R . . . .
H25B H -0.1490 0.4370 0.1965 0.083 Uiso 1 1 calc R . . . .
C26 C -0.1002(2) 0.44347(11) 0.25366(6) 0.0457(5) Uani 1 1 d . . . . .
H26A H -0.0270 0.4101 0.2498 0.055 Uiso 1 1 calc R . . . .
H26B H -0.1724 0.4152 0.2636 0.055 Uiso 1 1 calc R . . . .
C27 C 0.25474(14) 0.40085(8) 0.42467(4) 0.0214(3) Uani 1 1 d . . . . .
C28 C 0.28511(16) 0.44467(9) 0.45595(4) 0.0276(3) Uani 1 1 d . . . . .
H28 H 0.2487 0.4915 0.4566 0.033 Uiso 1 1 calc R . . . .
C29 C 0.36851(17) 0.42067(11) 0.48649(5) 0.0343(4) Uani 1 1 d . . . . .
H29 H 0.3900 0.4514 0.5075 0.041 Uiso 1 1 calc R . . . .
C30 C 0.41931(16) 0.35247(11) 0.48602(5) 0.0350(4) Uani 1 1 d . . . . .
H30 H 0.4743 0.3360 0.5071 0.042 Uiso 1 1 calc R . . . .
C31 C 0.39155(16) 0.30734(9) 0.45526(5) 0.0316(4) Uani 1 1 d . . . . .
H31 H 0.4261 0.2601 0.4553 0.038 Uiso 1 1 calc R . . . .
C32 C 0.31223(15) 0.33230(8) 0.42428(4) 0.0247(3) Uani 1 1 d . . . . .
C33 C 0.33446(19) 0.22409(9) 0.38617(6) 0.0350(4) Uani 1 1 d . . . . .
H33 H 0.4246 0.2210 0.3992 0.042 Uiso 1 1 calc R . . . .
C34 C 0.3449(2) 0.21560(12) 0.34356(6) 0.0511(5) Uani 1 1 d . . . . .
H34A H 0.3738 0.1660 0.3387 0.061 Uiso 1 1 calc R . . . .
H34B H 0.4146 0.2482 0.3358 0.061 Uiso 1 1 calc R . . . .
C35 C 0.2202(3) 0.23036(13) 0.31812(6) 0.0635(7) Uani 1 1 d . . . . .
H35A H 0.2387 0.2206 0.2915 0.076 Uiso 1 1 calc R . . . .
H35B H 0.1984 0.2819 0.3200 0.076 Uiso 1 1 calc R . . . .
C36 C 0.0982(3) 0.18577(14) 0.32758(7) 0.0627(7) Uani 1 1 d . . . . .
H36A H 0.0314 0.1885 0.3059 0.075 Uiso 1 1 calc R . . . .
H36B H 0.1244 0.1349 0.3308 0.075 Uiso 1 1 calc R . . . .
C37 C 0.0383(2) 0.21051(13) 0.36261(7) 0.0532(6) Uani 1 1 d . . . . .
H37A H -0.0554 0.1962 0.3608 0.064 Uiso 1 1 calc R . . . .
H37B H 0.0413 0.2635 0.3633 0.064 Uiso 1 1 calc R . . . .
C38 C 0.1014(2) 0.18263(13) 0.39933(6) 0.0495(5) Uani 1 1 d . . . . .
H38A H 0.0567 0.1372 0.4050 0.059 Uiso 1 1 calc R . . . .
H38B H 0.0815 0.2171 0.4194 0.059 Uiso 1 1 calc R . . . .
C39 C 0.2477(2) 0.16846(10) 0.40349(6) 0.0384(4) Uani 1 1 d . . . . .
H39A H 0.2644 0.1215 0.3918 0.046 Uiso 1 1 calc R . . . .
H39B H 0.2749 0.1645 0.4309 0.046 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P2 C40 1.8324(15) . ?
P2 C53 1.8353(15) . ?
P2 C66 1.8305(16) . ?
O4 C45 1.3641(19) . ?
O4 C46 1.430(2) . ?
O5 C58 1.3724(19) . ?
O5 C59 1.439(2) . ?
O6 C71 1.369(2) . ?
O6 C72 1.443(2) . ?
C40 C41 1.388(2) . ?
C40 C45 1.409(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.393(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.380(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.388(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.393(2) . ?
C46 H46 1.0000 . ?
C46 C47 1.506(3) . ?
C46 C52 1.524(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.467(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 H48C 0.9900 . ?
C48 H48D 0.9900 . ?
C48 C49A 1.513(11) . ?
C48 C49 1.473(6) . ?
C49A H49A 0.9900 . ?
C49A H49B 0.9900 . ?
C49A C50A 1.451(16) . ?
C49 H49C 0.9900 . ?
C49 H49D 0.9900 . ?
C49 C50 1.555(10) . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
C50A C51 1.371(9) . ?
C50 H50C 0.9900 . ?
C50 H50D 0.9900 . ?
C50 C51 1.625(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 H51C 0.9900 . ?
C51 H51D 0.9900 . ?
C51 C52 1.504(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.393(2) . ?
C53 C58 1.401(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.395(2) . ?
C55 H55 0.9500 . ?
C55 C56 1.380(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.384(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.395(2) . ?
C59 H59 1.0000 . ?
C59 C60 1.509(4) . ?
C59 C65 1.511(3) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.476(4) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.490(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.483(5) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.510(4) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.522(3) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.388(2) . ?
C66 C71 1.406(2) . ?
C67 H67 0.9500 . ?
C67 C68 1.395(2) . ?
C68 H68 0.9500 . ?
C68 C69 1.379(3) . ?
C69 H69 0.9500 . ?
C69 C70 1.391(3) . ?
C70 H70 0.9500 . ?
C70 C71 1.388(2) . ?
C72 H72 1.0000 . ?
C72 C73 1.512(3) . ?
C72 C78 1.526(3) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.493(3) . ?
C74 H74C 0.9900 . ?
C74 H74D 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75A 1.466(8) . ?
C74 C75 1.467(10) . ?
C75A H75A 0.9900 . ?
C75A H75B 0.9900 . ?
C75A C76A 1.561(11) . ?
C75 H75C 0.9900 . ?
C75 H75D 0.9900 . ?
C75 C76 1.657(14) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.431(8) . ?
C76A H76C 0.9900 . ?
C76A H76D 0.9900 . ?
C76A C77 1.458(7) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 H77C 0.9900 . ?
C77 H77D 0.9900 . ?
C77 C78 1.486(4) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
P1 C1 1.8300(15) . ?
P1 C14 1.8337(15) . ?
P1 C27 1.8361(15) . ?
O1 C2 1.369(2) . ?
O1 C7 1.450(2) . ?
O2 C19 1.3654(19) . ?
O2 C20 1.4434(19) . ?
O3 C32 1.3674(19) . ?
O3 C33 1.439(2) . ?
C1 C2 1.401(2) . ?
C1 C6 1.393(2) . ?
C2 C3 1.395(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(2) . ?
C6 H6 0.9500 . ?
C7 H7 1.0000 . ?
C7 C8 1.516(3) . ?
C7 C13 1.504(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.524(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.506(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.503(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.524(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.525(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.394(2) . ?
C14 C19 1.408(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(2) . ?
C20 H20 1.0000 . ?
C20 C21 1.515(3) . ?
C20 C26 1.518(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C21 C22 1.528(7) . ?
C21 C22A 1.552(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.470(12) . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C22A C23A 1.576(9) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24 1.443(6) . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23 C24 1.590(9) . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.471(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.515(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.391(2) . ?
C27 C32 1.408(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.399(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.375(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.393(2) . ?
C33 H33 1.0000 . ?
C33 C34 1.524(3) . ?
C33 C39 1.522(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.530(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.554(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.492(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.499(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.514(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C40 P2 C53 102.79(7) . . ?
C66 P2 C40 103.68(7) . . ?
C66 P2 C53 100.45(7) . . ?
C45 O4 C46 121.44(13) . . ?
C58 O5 C59 120.55(13) . . ?
C71 O6 C72 120.15(14) . . ?
C41 C40 P2 124.14(12) . . ?
C41 C40 C45 118.34(14) . . ?
C45 C40 P2 116.93(11) . . ?
C40 C41 H41 119.3 . . ?
C40 C41 C42 121.38(16) . . ?
C42 C41 H41 119.3 . . ?
C41 C42 H42 120.4 . . ?
C43 C42 C41 119.24(16) . . ?
C43 C42 H42 120.4 . . ?
C42 C43 H43 119.4 . . ?
C42 C43 C44 121.11(16) . . ?
C44 C43 H43 119.4 . . ?
C43 C44 H44 120.4 . . ?
C43 C44 C45 119.25(16) . . ?
C45 C44 H44 120.4 . . ?
O4 C45 C40 113.71(13) . . ?
O4 C45 C44 125.60(15) . . ?
C44 C45 C40 120.67(15) . . ?
O4 C46 H46 108.0 . . ?
O4 C46 C47 111.85(17) . . ?
O4 C46 C52 105.44(15) . . ?
C47 C46 H46 108.0 . . ?
C47 C46 C52 115.30(19) . . ?
C52 C46 H46 108.0 . . ?
C46 C47 H47A 107.6 . . ?
C46 C47 H47B 107.6 . . ?
H47A C47 H47B 107.0 . . ?
C48 C47 C46 119.0(2) . . ?
C48 C47 H47A 107.6 . . ?
C48 C47 H47B 107.6 . . ?
C47 C48 H48A 108.5 . . ?
C47 C48 H48B 108.5 . . ?
C47 C48 H48C 105.5 . . ?
C47 C48 H48D 105.5 . . ?
C47 C48 C49A 115.2(5) . . ?
C47 C48 C49 127.2(3) . . ?
H48A C48 H48B 107.5 . . ?
H48C C48 H48D 106.1 . . ?
C49A C48 H48A 108.5 . . ?
C49A C48 H48B 108.5 . . ?
C49 C48 H48C 105.5 . . ?
C49 C48 H48D 105.5 . . ?
C48 C49A H49A 105.9 . . ?
C48 C49A H49B 105.9 . . ?
H49A C49A H49B 106.2 . . ?
C50A C49A C48 125.7(10) . . ?
C50A C49A H49A 105.9 . . ?
C50A C49A H49B 105.9 . . ?
C48 C49 H49C 109.4 . . ?
C48 C49 H49D 109.4 . . ?
C48 C49 C50 111.0(6) . . ?
H49C C49 H49D 108.0 . . ?
C50 C49 H49C 109.4 . . ?
C50 C49 H49D 109.4 . . ?
C49A C50A H50A 107.7 . . ?
C49A C50A H50B 107.7 . . ?
H50A C50A H50B 107.1 . . ?
C51 C50A C49A 118.3(8) . . ?
C51 C50A H50A 107.7 . . ?
C51 C50A H50B 107.7 . . ?
C49 C50 H50C 109.3 . . ?
C49 C50 H50D 109.3 . . ?
C49 C50 C51 111.6(5) . . ?
H50C C50 H50D 108.0 . . ?
C51 C50 H50C 109.3 . . ?
C51 C50 H50D 109.3 . . ?
C50A C51 H51A 106.1 . . ?
C50A C51 H51B 106.1 . . ?
C50A C51 C52 124.8(4) . . ?
C50 C51 H51C 109.3 . . ?
C50 C51 H51D 109.3 . . ?
H51A C51 H51B 106.3 . . ?
H51C C51 H51D 107.9 . . ?
C52 C51 C50 111.7(3) . . ?
C52 C51 H51A 106.1 . . ?
C52 C51 H51B 106.1 . . ?
C52 C51 H51C 109.3 . . ?
C52 C51 H51D 109.3 . . ?
C46 C52 H52A 108.0 . . ?
C46 C52 H52B 108.0 . . ?
C51 C52 C46 117.34(19) . . ?
C51 C52 H52A 108.0 . . ?
C51 C52 H52B 108.0 . . ?
H52A C52 H52B 107.2 . . ?
C54 C53 P2 124.56(12) . . ?
C54 C53 C58 118.24(14) . . ?
C58 C53 P2 116.77(11) . . ?
C53 C54 H54 119.5 . . ?
C53 C54 C55 120.90(16) . . ?
C55 C54 H54 119.6 . . ?
C54 C55 H55 120.2 . . ?
C56 C55 C54 119.65(16) . . ?
C56 C55 H55 120.2 . . ?
C55 C56 H56 119.6 . . ?
C55 C56 C57 120.88(16) . . ?
C57 C56 H56 119.6 . . ?
C56 C57 H57 120.4 . . ?
C56 C57 C58 119.21(16) . . ?
C58 C57 H57 120.4 . . ?
O5 C58 C53 115.01(13) . . ?
O5 C58 C57 123.83(15) . . ?
C57 C58 C53 121.05(15) . . ?
O5 C59 H59 108.1 . . ?
O5 C59 C60 111.0(2) . . ?
O5 C59 C65 104.88(17) . . ?
C60 C59 H59 108.1 . . ?
C60 C59 C65 116.29(19) . . ?
C65 C59 H59 108.1 . . ?
C59 C60 H60A 107.8 . . ?
C59 C60 H60B 107.8 . . ?
H60A C60 H60B 107.2 . . ?
C61 C60 C59 117.8(2) . . ?
C61 C60 H60A 107.8 . . ?
C61 C60 H60B 107.8 . . ?
C60 C61 H61A 108.1 . . ?
C60 C61 H61B 108.1 . . ?
C60 C61 C62 116.8(3) . . ?
H61A C61 H61B 107.3 . . ?
C62 C61 H61A 108.1 . . ?
C62 C61 H61B 108.1 . . ?
C61 C62 H62A 107.4 . . ?
C61 C62 H62B 107.4 . . ?
H62A C62 H62B 106.9 . . ?
C63 C62 C61 119.9(2) . . ?
C63 C62 H62A 107.4 . . ?
C63 C62 H62B 107.4 . . ?
C62 C63 H63A 107.4 . . ?
C62 C63 H63B 107.4 . . ?
C62 C63 C64 119.7(2) . . ?
H63A C63 H63B 106.9 . . ?
C64 C63 H63A 107.4 . . ?
C64 C63 H63B 107.4 . . ?
C63 C64 H64A 108.7 . . ?
C63 C64 H64B 108.7 . . ?
C63 C64 C65 114.4(2) . . ?
H64A C64 H64B 107.6 . . ?
C65 C64 H64A 108.7 . . ?
C65 C64 H64B 108.7 . . ?
C59 C65 C64 115.64(18) . . ?
C59 C65 H65A 108.4 . . ?
C59 C65 H65B 108.4 . . ?
C64 C65 H65A 108.4 . . ?
C64 C65 H65B 108.4 . . ?
H65A C65 H65B 107.4 . . ?
C67 C66 P2 125.93(12) . . ?
C67 C66 C71 118.36(14) . . ?
C71 C66 P2 115.64(12) . . ?
C66 C67 H67 119.4 . . ?
C66 C67 C68 121.24(15) . . ?
C68 C67 H67 119.4 . . ?
C67 C68 H68 120.3 . . ?
C69 C68 C67 119.37(17) . . ?
C69 C68 H68 120.3 . . ?
C68 C69 H69 119.6 . . ?
C68 C69 C70 120.82(17) . . ?
C70 C69 H69 119.6 . . ?
C69 C70 H70 120.3 . . ?
C71 C70 C69 119.41(16) . . ?
C71 C70 H70 120.3 . . ?
O6 C71 C66 114.77(14) . . ?
O6 C71 C70 124.42(15) . . ?
C70 C71 C66 120.80(16) . . ?
O6 C72 H72 109.4 . . ?
O6 C72 C73 109.44(16) . . ?
O6 C72 C78 105.48(15) . . ?
C73 C72 H72 109.4 . . ?
C73 C72 C78 113.51(17) . . ?
C78 C72 H72 109.4 . . ?
C72 C73 H73A 108.3 . . ?
C72 C73 H73B 108.3 . . ?
H73A C73 H73B 107.4 . . ?
C74 C73 C72 115.9(2) . . ?
C74 C73 H73A 108.3 . . ?
C74 C73 H73B 108.3 . . ?
C73 C74 H74C 108.2 . . ?
C73 C74 H74D 108.2 . . ?
C73 C74 H74A 106.6 . . ?
C73 C74 H74B 106.6 . . ?
H74C C74 H74D 107.3 . . ?
H74A C74 H74B 106.5 . . ?
C75A C74 C73 116.5(5) . . ?
C75A C74 H74C 108.2 . . ?
C75A C74 H74D 108.2 . . ?
C75 C74 C73 123.1(4) . . ?
C75 C74 H74A 106.6 . . ?
C75 C74 H74B 106.6 . . ?
C74 C75A H75A 109.6 . . ?
C74 C75A H75B 109.6 . . ?
C74 C75A C76A 110.1(8) . . ?
H75A C75A H75B 108.1 . . ?
C76A C75A H75A 109.6 . . ?
C76A C75A H75B 109.6 . . ?
C74 C75 H75C 108.4 . . ?
C74 C75 H75D 108.4 . . ?
C74 C75 C76 115.6(8) . . ?
H75C C75 H75D 107.4 . . ?
C76 C75 H75C 108.4 . . ?
C76 C75 H75D 108.4 . . ?
C75 C76 H76A 110.6 . . ?
C75 C76 H76B 110.6 . . ?
H76A C76 H76B 108.7 . . ?
C77 C76 C75 105.7(9) . . ?
C77 C76 H76A 110.6 . . ?
C77 C76 H76B 110.6 . . ?
C75A C76A H76C 108.0 . . ?
C75A C76A H76D 108.0 . . ?
H76C C76A H76D 107.2 . . ?
C77 C76A C75A 117.3(7) . . ?
C77 C76A H76C 108.0 . . ?
C77 C76A H76D 108.0 . . ?
C76 C77 H77A 107.4 . . ?
C76 C77 H77B 107.4 . . ?
C76 C77 C78 119.8(5) . . ?
C76A C77 H77C 106.2 . . ?
C76A C77 H77D 106.2 . . ?
C76A C77 C78 124.6(3) . . ?
H77A C77 H77B 106.9 . . ?
H77C C77 H77D 106.4 . . ?
C78 C77 H77A 107.4 . . ?
C78 C77 H77B 107.4 . . ?
C78 C77 H77C 106.2 . . ?
C78 C77 H77D 106.2 . . ?
C72 C78 H78A 108.2 . . ?
C72 C78 H78B 108.2 . . ?
C77 C78 C72 116.4(2) . . ?
C77 C78 H78A 108.2 . . ?
C77 C78 H78B 108.2 . . ?
H78A C78 H78B 107.3 . . ?
C1 P1 C14 102.22(7) . . ?
C1 P1 C27 102.49(7) . . ?
C14 P1 C27 102.99(7) . . ?
C2 O1 C7 120.28(13) . . ?
C19 O2 C20 119.84(13) . . ?
C32 O3 C33 121.27(13) . . ?
C2 C1 P1 116.83(12) . . ?
C6 C1 P1 124.41(12) . . ?
C6 C1 C2 118.32(14) . . ?
O1 C2 C1 114.91(14) . . ?
O1 C2 C3 124.18(16) . . ?
C3 C2 C1 120.87(16) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.07(18) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.14(17) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.68(18) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 120.92(17) . . ?
C5 C6 H6 119.5 . . ?
O1 C7 H7 108.2 . . ?
O1 C7 C8 104.77(16) . . ?
O1 C7 C13 112.10(16) . . ?
C8 C7 H7 108.2 . . ?
C13 C7 H7 108.2 . . ?
C13 C7 C8 115.14(18) . . ?
C7 C8 H8A 108.4 . . ?
C7 C8 H8B 108.4 . . ?
C7 C8 C9 115.37(18) . . ?
H8A C8 H8B 107.5 . . ?
C9 C8 H8A 108.4 . . ?
C9 C8 H8B 108.4 . . ?
C8 C9 H9A 108.5 . . ?
C8 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C10 C9 C8 115.3(2) . . ?
C10 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
C9 C10 H10A 107.9 . . ?
C9 C10 H10B 107.9 . . ?
H10A C10 H10B 107.2 . . ?
C11 C10 C9 117.7(2) . . ?
C11 C10 H10A 107.9 . . ?
C11 C10 H10B 107.9 . . ?
C10 C11 H11A 107.8 . . ?
C10 C11 H11B 107.8 . . ?
C10 C11 C12 118.0(2) . . ?
H11A C11 H11B 107.1 . . ?
C12 C11 H11A 107.8 . . ?
C12 C11 H11B 107.8 . . ?
C11 C12 H12A 108.4 . . ?
C11 C12 H12B 108.4 . . ?
C11 C12 C13 115.66(19) . . ?
H12A C12 H12B 107.4 . . ?
C13 C12 H12A 108.4 . . ?
C13 C12 H12B 108.4 . . ?
C7 C13 C12 115.00(16) . . ?
C7 C13 H13A 108.5 . . ?
C7 C13 H13B 108.5 . . ?
C12 C13 H13A 108.5 . . ?
C12 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C15 C14 P1 124.90(11) . . ?
C15 C14 C19 118.15(14) . . ?
C19 C14 P1 116.65(11) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.30(14) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.62(16) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.48(16) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.75(15) . . ?
C19 C18 H18 120.1 . . ?
O2 C19 C14 114.42(14) . . ?
O2 C19 C18 124.87(14) . . ?
C18 C19 C14 120.70(15) . . ?
O2 C20 H20 108.8 . . ?
O2 C20 C21 104.93(15) . . ?
O2 C20 C26 110.00(15) . . ?
C21 C20 H20 108.8 . . ?
C21 C20 C26 115.20(17) . . ?
C26 C20 H20 108.8 . . ?
C20 C21 H21A 106.6 . . ?
C20 C21 H21B 106.6 . . ?
C20 C21 H21C 109.5 . . ?
C20 C21 H21D 109.5 . . ?
C20 C21 C22 123.0(4) . . ?
C20 C21 C22A 110.6(3) . . ?
H21A C21 H21B 106.5 . . ?
H21C C21 H21D 108.1 . . ?
C22 C21 H21A 106.6 . . ?
C22 C21 H21B 106.6 . . ?
C22A C21 H21C 109.5 . . ?
C22A C21 H21D 109.5 . . ?
C21 C22 H22A 108.5 . . ?
C21 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
C23 C22 C21 115.2(8) . . ?
C23 C22 H22A 108.5 . . ?
C23 C22 H22B 108.5 . . ?
C21 C22A H22C 109.4 . . ?
C21 C22A H22D 109.4 . . ?
C21 C22A C23A 111.0(5) . . ?
H22C C22A H22D 108.0 . . ?
C23A C22A H22C 109.4 . . ?
C23A C22A H22D 109.4 . . ?
C22A C23A H23A 108.4 . . ?
C22A C23A H23B 108.4 . . ?
H23A C23A H23B 107.5 . . ?
C24 C23A C22A 115.3(5) . . ?
C24 C23A H23A 108.4 . . ?
C24 C23A H23B 108.4 . . ?
C22 C23 H23C 108.2 . . ?
C22 C23 H23D 108.2 . . ?
C22 C23 C24 116.6(8) . . ?
H23C C23 H23D 107.3 . . ?
C24 C23 H23C 108.2 . . ?
C24 C23 H23D 108.2 . . ?
C23A C24 H24C 107.2 . . ?
C23A C24 H24D 107.2 . . ?
C23A C24 C25 120.7(3) . . ?
C23 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
H24C C24 H24D 106.8 . . ?
H24A C24 H24B 107.9 . . ?
C25 C24 C23 111.9(4) . . ?
C25 C24 H24C 107.2 . . ?
C25 C24 H24D 107.2 . . ?
C25 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
C24 C25 H25A 107.6 . . ?
C24 C25 H25B 107.6 . . ?
C24 C25 C26 118.8(3) . . ?
H25A C25 H25B 107.0 . . ?
C26 C25 H25A 107.6 . . ?
C26 C25 H25B 107.6 . . ?
C20 C26 H26A 108.9 . . ?
C20 C26 H26B 108.9 . . ?
C25 C26 C20 113.38(19) . . ?
C25 C26 H26A 108.9 . . ?
C25 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C28 C27 P1 124.72(12) . . ?
C28 C27 C32 118.21(14) . . ?
C32 C27 P1 116.60(11) . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.83(16) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.75(16) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 119.5 . . ?
C29 C30 C31 121.04(15) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 120.5 . . ?
C30 C31 C32 119.07(16) . . ?
C32 C31 H31 120.5 . . ?
O3 C32 C27 113.99(13) . . ?
O3 C32 C31 125.00(15) . . ?
C31 C32 C27 121.00(15) . . ?
O3 C33 H33 108.6 . . ?
O3 C33 C34 105.67(15) . . ?
O3 C33 C39 110.90(15) . . ?
C34 C33 H33 108.6 . . ?
C39 C33 H33 108.6 . . ?
C39 C33 C34 114.23(17) . . ?
C33 C34 H34A 108.2 . . ?
C33 C34 H34B 108.2 . . ?
C33 C34 C35 116.49(18) . . ?
H34A C34 H34B 107.3 . . ?
C35 C34 H34A 108.2 . . ?
C35 C34 H34B 108.2 . . ?
C34 C35 H35A 108.5 . . ?
C34 C35 H35B 108.5 . . ?
C34 C35 C36 115.07(19) . . ?
H35A C35 H35B 107.5 . . ?
C36 C35 H35A 108.5 . . ?
C36 C35 H35B 108.5 . . ?
C35 C36 H36A 108.9 . . ?
C35 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
C37 C36 C35 113.31(19) . . ?
C37 C36 H36A 108.9 . . ?
C37 C36 H36B 108.9 . . ?
C36 C37 H37A 108.4 . . ?
C36 C37 H37B 108.4 . . ?
C36 C37 C38 115.7(2) . . ?
H37A C37 H37B 107.4 . . ?
C38 C37 H37A 108.4 . . ?
C38 C37 H37B 108.4 . . ?
C37 C38 H38A 107.3 . . ?
C37 C38 H38B 107.3 . . ?
C37 C38 C39 120.27(19) . . ?
H38A C38 H38B 106.9 . . ?
C39 C38 H38A 107.3 . . ?
C39 C38 H38B 107.3 . . ?
C33 C39 H39A 108.2 . . ?
C33 C39 H39B 108.2 . . ?
C38 C39 C33 116.18(16) . . ?
C38 C39 H39A 108.2 . . ?
C38 C39 H39B 108.2 . . ?
H39A C39 H39B 107.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P2 C40 C41 C42 -170.95(13) . . . . ?
P2 C40 C45 O4 -11.11(18) . . . . ?
P2 C40 C45 C44 170.54(13) . . . . ?
P2 C53 C54 C55 -169.64(13) . . . . ?
P2 C53 C58 O5 -14.24(17) . . . . ?
P2 C53 C58 C57 169.38(12) . . . . ?
P2 C66 C67 C68 -177.29(14) . . . . ?
P2 C66 C71 O6 -2.8(2) . . . . ?
P2 C66 C71 C70 177.41(14) . . . . ?
O4 C46 C47 C48 -52.9(3) . . . . ?
O4 C46 C52 C51 49.8(3) . . . . ?
O5 C59 C60 C61 -63.4(3) . . . . ?
O5 C59 C65 C64 62.6(3) . . . . ?
O6 C72 C73 C74 168.5(2) . . . . ?
O6 C72 C78 C77 -167.7(3) . . . . ?
C40 P2 C53 C54 -99.59(14) . . . . ?
C40 P2 C53 C58 88.13(12) . . . . ?
C40 P2 C66 C67 -3.29(16) . . . . ?
C40 P2 C66 C71 179.69(12) . . . . ?
C40 C41 C42 C43 0.9(3) . . . . ?
C41 C40 C45 O4 177.38(14) . . . . ?
C41 C40 C45 C44 -1.0(2) . . . . ?
C41 C42 C43 C44 -0.6(3) . . . . ?
C42 C43 C44 C45 -0.5(3) . . . . ?
C43 C44 C45 O4 -176.88(16) . . . . ?
C43 C44 C45 C40 1.3(3) . . . . ?
C45 O4 C46 C47 -77.7(2) . . . . ?
C45 O4 C46 C52 156.25(17) . . . . ?
C45 C40 C41 C42 -0.1(2) . . . . ?
C46 O4 C45 C40 172.31(15) . . . . ?
C46 O4 C45 C44 -9.4(3) . . . . ?
C46 C47 C48 C49A -49.1(8) . . . . ?
C46 C47 C48 C49 -17.1(6) . . . . ?
C47 C46 C52 C51 -74.1(3) . . . . ?
C47 C48 C49A C50A 60.7(17) . . . . ?
C47 C48 C49 C50 -49.4(7) . . . . ?
C48 C49A C50A C51 -69(2) . . . . ?
C48 C49 C50 C51 82.6(8) . . . . ?
C49A C50A C51 C52 28.0(16) . . . . ?
C49 C50 C51 C52 -74.8(7) . . . . ?
C50A C51 C52 C46 33.9(7) . . . . ?
C50 C51 C52 C46 64.5(4) . . . . ?
C52 C46 C47 C48 67.5(3) . . . . ?
C53 P2 C40 C41 -10.23(15) . . . . ?
C53 P2 C40 C45 178.81(12) . . . . ?
C53 P2 C66 C67 -109.35(14) . . . . ?
C53 P2 C66 C71 73.63(13) . . . . ?
C53 C54 C55 C56 -0.5(3) . . . . ?
C54 C53 C58 O5 172.98(13) . . . . ?
C54 C53 C58 C57 -3.4(2) . . . . ?
C54 C55 C56 C57 -0.7(3) . . . . ?
C55 C56 C57 C58 -0.1(3) . . . . ?
C56 C57 C58 O5 -173.82(15) . . . . ?
C56 C57 C58 C53 2.2(2) . . . . ?
C58 O5 C59 C60 -66.1(2) . . . . ?
C58 O5 C59 C65 167.51(15) . . . . ?
C58 C53 C54 C55 2.5(2) . . . . ?
C59 O5 C58 C53 148.26(15) . . . . ?
C59 O5 C58 C57 -35.5(2) . . . . ?
C59 C60 C61 C62 -75.9(3) . . . . ?
C60 C59 C65 C64 -60.5(3) . . . . ?
C60 C61 C62 C63 65.8(4) . . . . ?
C61 C62 C63 C64 -4.4(5) . . . . ?
C62 C63 C64 C65 -60.8(4) . . . . ?
C63 C64 C65 C59 80.9(3) . . . . ?
C65 C59 C60 C61 56.4(3) . . . . ?
C66 P2 C40 C41 -114.51(14) . . . . ?
C66 P2 C40 C45 74.53(13) . . . . ?
C66 P2 C53 C54 7.18(15) . . . . ?
C66 P2 C53 C58 -165.10(11) . . . . ?
C66 C67 C68 C69 0.4(3) . . . . ?
C67 C66 C71 O6 179.96(15) . . . . ?
C67 C66 C71 C70 0.1(2) . . . . ?
C67 C68 C69 C70 -0.2(3) . . . . ?
C68 C69 C70 C71 0.0(3) . . . . ?
C69 C70 C71 O6 -179.79(19) . . . . ?
C69 C70 C71 C66 0.0(3) . . . . ?
C71 O6 C72 C73 -93.6(2) . . . . ?
C71 O6 C72 C78 143.90(18) . . . . ?
C71 C66 C67 C68 -0.3(2) . . . . ?
C72 O6 C71 C66 -152.93(16) . . . . ?
C72 O6 C71 C70 26.9(3) . . . . ?
C72 C73 C74 C75A 67.6(6) . . . . ?
C72 C73 C74 C75 24.8(7) . . . . ?
C73 C72 C78 C77 72.5(3) . . . . ?
C73 C74 C75A C76A -74.0(11) . . . . ?
C73 C74 C75 C76 47.2(12) . . . . ?
C74 C75A C76A C77 78.6(14) . . . . ?
C74 C75 C76 C77 -82.6(13) . . . . ?
C75A C76A C77 C78 -40.1(12) . . . . ?
C75 C76 C77 C78 73.0(10) . . . . ?
C76 C77 C78 C72 -66.0(7) . . . . ?
C76A C77 C78 C72 -27.4(7) . . . . ?
C78 C72 C73 C74 -74.0(3) . . . . ?
P1 C1 C2 O1 9.06(18) . . . . ?
P1 C1 C2 C3 -172.96(13) . . . . ?
P1 C1 C6 C5 171.61(13) . . . . ?
P1 C14 C15 C16 173.18(13) . . . . ?
P1 C14 C19 O2 7.04(18) . . . . ?
P1 C14 C19 C18 -173.47(13) . . . . ?
P1 C27 C28 C29 170.67(13) . . . . ?
P1 C27 C32 O3 12.02(18) . . . . ?
P1 C27 C32 C31 -169.01(12) . . . . ?
O1 C2 C3 C4 178.63(17) . . . . ?
O1 C7 C8 C9 -67.7(2) . . . . ?
O1 C7 C13 C12 48.4(2) . . . . ?
O2 C20 C21 C22 -159.0(6) . . . . ?
O2 C20 C21 C22A 172.4(3) . . . . ?
O2 C20 C26 C25 -163.15(19) . . . . ?
O3 C33 C34 C35 -54.4(2) . . . . ?
O3 C33 C39 C38 37.7(2) . . . . ?
C1 P1 C14 C15 112.45(13) . . . . ?
C1 P1 C14 C19 -73.94(13) . . . . ?
C1 P1 C27 C28 4.94(15) . . . . ?
C1 P1 C27 C32 176.95(12) . . . . ?
C1 C2 C3 C4 0.8(3) . . . . ?
C2 O1 C7 C8 -175.53(16) . . . . ?
C2 O1 C7 C13 58.9(2) . . . . ?
C2 C1 C6 C5 -0.6(2) . . . . ?
C2 C3 C4 C5 -0.8(3) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C4 C5 C6 C1 0.7(3) . . . . ?
C6 C1 C2 O1 -178.16(14) . . . . ?
C6 C1 C2 C3 -0.2(2) . . . . ?
C7 O1 C2 C1 -152.88(15) . . . . ?
C7 O1 C2 C3 29.2(2) . . . . ?
C7 C8 C9 C10 -72.2(3) . . . . ?
C8 C7 C13 C12 -71.2(2) . . . . ?
C8 C9 C10 C11 81.1(3) . . . . ?
C9 C10 C11 C12 -31.7(4) . . . . ?
C10 C11 C12 C13 -40.7(3) . . . . ?
C11 C12 C13 C7 84.4(2) . . . . ?
C13 C7 C8 C9 55.9(3) . . . . ?
C14 P1 C1 C2 171.52(12) . . . . ?
C14 P1 C1 C6 -0.77(15) . . . . ?
C14 P1 C27 C28 110.82(14) . . . . ?
C14 P1 C27 C32 -77.18(12) . . . . ?
C14 C15 C16 C17 -0.1(3) . . . . ?
C15 C14 C19 O2 -178.90(14) . . . . ?
C15 C14 C19 C18 0.6(2) . . . . ?
C15 C16 C17 C18 0.3(3) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
C17 C18 C19 O2 179.05(17) . . . . ?
C17 C18 C19 C14 -0.4(3) . . . . ?
C19 O2 C20 C21 -148.57(17) . . . . ?
C19 O2 C20 C26 87.0(2) . . . . ?
C19 C14 C15 C16 -0.3(2) . . . . ?
C20 O2 C19 C14 165.62(14) . . . . ?
C20 O2 C19 C18 -13.8(3) . . . . ?
C20 C21 C22 C23 -31.1(12) . . . . ?
C20 C21 C22A C23A 73.9(5) . . . . ?
C21 C20 C26 C25 78.5(3) . . . . ?
C21 C22 C23 C24 78.1(13) . . . . ?
C21 C22A C23A C24 -86.6(7) . . . . ?
C22 C23 C24 C25 -73.4(10) . . . . ?
C22A C23A C24 C25 48.8(8) . . . . ?
C23A C24 C25 C26 22.0(6) . . . . ?
C23 C24 C25 C26 60.3(5) . . . . ?
C24 C25 C26 C20 -75.1(3) . . . . ?
C26 C20 C21 C22 -37.9(6) . . . . ?
C26 C20 C21 C22A -66.5(4) . . . . ?
C27 P1 C1 C2 -82.01(13) . . . . ?
C27 P1 C1 C6 105.71(14) . . . . ?
C27 P1 C14 C15 6.37(15) . . . . ?
C27 P1 C14 C19 179.98(12) . . . . ?
C27 C28 C29 C30 -1.2(3) . . . . ?
C28 C27 C32 O3 -175.43(14) . . . . ?
C28 C27 C32 C31 3.5(2) . . . . ?
C28 C29 C30 C31 1.4(3) . . . . ?
C29 C30 C31 C32 0.8(3) . . . . ?
C30 C31 C32 O3 175.48(16) . . . . ?
C30 C31 C32 C27 -3.4(2) . . . . ?
C32 O3 C33 C34 -152.31(16) . . . . ?
C32 O3 C33 C39 83.40(19) . . . . ?
C32 C27 C28 C29 -1.2(2) . . . . ?
C33 O3 C32 C27 -179.53(14) . . . . ?
C33 O3 C32 C31 1.5(2) . . . . ?
C33 C34 C35 C36 -55.4(3) . . . . ?
C34 C33 C39 C38 -81.6(2) . . . . ?
C34 C35 C36 C37 74.3(3) . . . . ?
C35 C36 C37 C38 -83.0(3) . . . . ?
C36 C37 C38 C39 33.0(3) . . . . ?
C37 C38 C39 C33 41.5(3) . . . . ?
C39 C33 C34 C35 67.8(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
